Compound Detail
CHEMBL63799
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Basic Information
| ChEMBL ID | CHEMBL63799 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTODTBQKTGFPQO-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
449.6
MW (Da)
5.26
ALogP
4
HBA
1
HBD
49.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.3
IC50 3 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | IC50 | 9.15 | 9.135 | 0.7 | 2 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | EC50 | 8.3 | 8.295 | 5.0 | 2 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | EC50 | 6.36 | 6.36 | 440.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | IC50 | = | 0.7 | nM | 9.15 | Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D... | 10377215 |
| 5-hydroxytryptamine receptor 1D | IC50 | = | 0.75 | nM | 9.12 | Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in... | 9667955 |
| 5-hydroxytryptamine receptor 1D | EC50 | = | 5.0 | nM | 8.3 | Agonist-induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with h... | 10377215 |
| 5-hydroxytryptamine receptor 1D | EC50 | = | 5.1 | nM | 8.29 | Agonist induced [35S]GTP-gamma-S, binding in CHO cells expressing 5-HT 1d recept... | 9667955 |
| 5-hydroxytryptamine receptor 1B | IC50 | = | 22.0 | nM | 7.66 | Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B... | 10377215 |
| 5-hydroxytryptamine receptor 1B | EC50 | = | 440.0 | nM | 6.36 | Agonist-induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with h... | 10377215 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9667955 | 10.1021/jm980204e | 5-hydroxytryptamine receptor 1D | 3 |
| 10377215 | 10.1021/jm981133m | 5-hydroxytryptamine receptor 1D | 3 |
| 10377215 | 10.1021/jm981133m | 5-hydroxytryptamine receptor 1B | 3 |
| 9667955 | 10.1021/jm980204e | Serotonin 1 receptors; 5-HT1B & 5-HT1D | 1 |
| 10377215 | 10.1021/jm981133m | Serotonin 1 receptors; 5-HT1B & 5-HT1D | 1 |
Data from ChEMBL 36 via Core Engine